Chemicals Applications Lead

PsiQuantum; United States; Remote; USD 180,000 - 240,000; Full time

Job summary

PsiQuantum is seeking a Chemicals Applications Lead in the United States to drive computational catalysis strategies across chemicals, agrochemicals, and catalysis. You will work with BD, Algorithms, ML, and product teams to translate customer needs into actionable computational roadmaps and programs.

The role requires deep catalytic knowledge, strong business sense, and the ability to lead multi-disciplinary efforts from concept to customer engagements.

Qualifications

• Ph.D. in computational/theoretical chemistry, chemical engineering, physical chemistry, physics, or related field with 3+ years in computational catalysis.
• Deep expertise in homogeneous, heterogeneous, electro-, or photocatalysis and catalyst modeling workflows.
• Strong understanding of electronic-structure methods in catalysis, incl. transition metals and multireference systems.
• Ability to lead ambiguous, cross-functional technical programs and communicate with scientists, product teams, executives.
• Preferred: translating technical capabilities into customer programs, partnerships, or government-funded work.
• Preferred: familiarity with quantum algorithms or hybrid classical-quantum workflows.

Responsibilities

• Lead computational catalysis work across chemicals and agrochemicals, prioritizing use cases by relevance and value.
• Translate industrial questions into clear computational specifications with product and R&D teams.
• Diagnose uncertainties in catalyst modeling and design end-to-end workflows.
• Stay current on ML-based simulation, candidate generation, and synthesis techniques for catalysis.
• Lead technical discovery and customer engagements with industry partners and researchers.
• Build business cases linking QC-derived improvements to R&D outcomes and revenue opportunities.
• Develop customer-facing materials and represent PsiQuantum to scientific and executive audiences.

Skills

Computational catalysis

Electronic structure

MD simulations

ML potentials

Catalysis modeling

Cross-functional leadership

Commercial judgment

Education

PhD in computational chemistry or related field

Job description

Chemicals Applications Lead at PsiQuantum, Palo Alto, California (remote). A lead-level full time position in the 6300 - Quantum Solutions team, listed under business operations.

Job Summary

As the Chemicals Applications Lead, you will work on PsiQuantum’s Industry Applications team to lead PsiQuantum’s work across the chemicals, agrochemicals, and catalysis sectors. You will work closely with PsiQuantum’s Business Development, Algorithms, Computational Methodology, Product and Public Sector teams to identify where fault-tolerant quantum computing could improve chemicals R&D. You will turn the strongest technical opportunities into customer programs, product requirements, and application roadmaps.

The ideal candidate combines deep computational catalysis expertise with strong commercial judgment. You should be able to work backward from an industrial decision (e.g., which catalyst to synthesize, what controls selectivity, or what limits stability) to the underlying computational problem, and determine whether quantum computing is the right tool to address specific use cases.

Note: PsiQuantum will only reach out to you using an official PsiQuantum email address and will never ask you for bank account information as part of the interview process. Please report any suspicious activity to [e-mail].

Actual compensation may vary outside of these ranges and is dependent on various factors including, but not limited to, a candidate's qualifications, relevant education and training, competencies, experience, geographic location, business needs, and internal equity. Your recruiter can share more details about the salary range applicable to your location during the hiring process.

• Zone 1 - Bay Area and NYC
• Zone 2 - Examples include Los Angeles and Washington DC
• Zone 3 - Examples include Austin, Chicago, and Sacramento
• Zone 4 - Examples include Nashville and Phoenix/Tempe and many remote locations

Responsibilities

• Lead PsiQuantum’s computational catalysis work across chemicals and agrochemicals, identifying and prioritizing use cases based on industrial relevance, technical feasibility, potential quantum advantage, validation path, and customer value.
• Translate industrial R&D questions and customer needs into clear computational specifications, including target systems, observables, accuracy requirements, baselines, validation data, and resource needs, in partnership with electronic structure, quantum algorithms, ML, compilation, and product teams.
• Diagnose key sources of uncertainty in catalyst modeling (not limited to electronic structure, sampling, solvation, thermodynamics, kinetics, and transport questions), helping to design workflows spanning classical pre- and post-processing, quantum algorithms, and emerging ML techniques.
• Stay current on emerging developments of ML-based simulation, candidate generation, and synthesis techniques for catalysis to inform PsiQuantum strategy and GTM plans (e.g., self-driving labs).
• Lead technical discovery and customer engagements with chemical and agrochemical companies, catalyst and materials producers, national laboratories, academic groups, and other technology partners; own selected customer programs from use‑case definition through scope, milestones, validation, risks, and follow‑on opportunities.
• Build business cases linking FTQC-derived accuracy improvements to R&D outcomes (e.g., reduced experimental iterations, business value); provide market perspectives, market sizing and revenue forecasts.
• Develop technical briefings, proposals, white papers, and other customer‑facing materials, and represent PsiQuantum with scientific and executive audiences.

Requirements

• Ph.D. in computational/theoretical chemistry, chemical engineering, physical chemistry, physics, or a related field and 3+ years of relevant experience in computational catalysis or industrial catalysis R&D.
• Deep expertise in at least one of homogeneous, heterogeneous, electro-, or photocatalysis; broad familiarity across reaction mechanisms and catalyst modeling workflows; working knowledge of reaction pathways, transition states, free energies, solvation, finite‑temperature effects, and experimental validation.
• Strong understanding of electronic‑structure methods and their limitations in catalysis, particularly for transition metals, open‑shell or multireference system (bond breaking, charge transfer); experience with MD and, ideally, MLIPs.
• Experience connecting computational results to real scientific or industrial decisions.
• Ability to lead ambiguous, cross‑functional technical programs and communicate effectively with scientists, product teams, commercial stakeholders, and executives.
• Strong product and commercial judgment, including the ability to compare technical approaches and assess where quantum computing does or does not add value.
• (Preferred): Experience translating technical capabilities into customer programs, research partnerships, product roadmaps, or government‑funded work.
• (Preferred) Familiarity with quantum algorithms or hybrid classical‑quantum workflows is a plus